1-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 657164
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CN1C(=O)N(C)Cc2c1cccc2)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(21(2)3)16-9-11-23(12-10-16)19(25)14-24-18-8-6-5-7-17(18)13-22(4)20(24)26/h5-8,15-16H,9-14H2,1-4H3
• InChIKey: WEHMQRBFNZMIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 1-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-4H-quinazolin-2-one
• 别名: 1-(2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-2-oxoethyl)-3-methyl-3,4-dihydro-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 15.235684
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.494943
• LogD (pH = 7.4): -1.5634806
• Log P: 0.9624309
• 摩尔折射率: 103.4497 cm^3
• 极化性: 39.7138 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4